LLM Jaggedness Unlocks Scientific Creativity

As artificial intelligence advances, models are not improving uniformly. Instead, progress unfolds in a jagged fashion, with capabilities growing unevenly across tasks, domains, and model scales. In this work, we examine this dynamic jaggedness through the lens of scientific idea generation. We introduce SciAidanBench, a benchmark of open-ended scientific questions designed to measure the scientific creativity of large language models (LLMs). Given a scientific question, models are asked to generate as many unique and coherent ideas as possible, with the total number of valid responses serving as a proxy for creative potential. Evaluating 19 base models across 8 providers (30 total variants including reasoning versions), we find that jaggedness manifests both across models and within models. First, in a cross-task comparison between general and scientific creativity, improvements in general creativity do not translate uniformly to scientific creativity, revealing divergent capability profiles across models. Second, at the prompt level, stronger models do not improve uniformly; instead, they exhibit high variability, with bursts of creativity on some questions and limited performance on others. Third, at the domain level, individual models display uneven strengths across scientific subfields, reflecting fragmented internal capability profiles. Finally, we show that this jaggedness can be harnessed. We explore mechanisms of inference-time compute, knowledge pooling, and brainstorming to combine models effectively and construct meta-model ensembles that outperform any single model. Our results position jaggedness not as a limitation, but as a resource, a structural feature of AI progress that, when understood and leveraged, can amplify LLM-driven scientific creativity.

EnvTrace: Simulation-Based Semantic Evaluation of LLM Code via Execution Trace Alignment -- Demonstrated at Synchrotron Beamlines

Evaluating large language models (LLMs) for instrument control requires methods that go beyond standard, stateless algorithmic benchmarks, since the behavior of physical systems cannot be fully captured by unit tests alone. Here we introduce EnvTrace, a simulation-based method that evaluates execution traces to assess semantic code equivalence. EnvTrace is demonstrated with a beamline control-logic digital twin to facilitate the evaluation of instrument control code, with the digital twin itself also enabling the pre-execution validation of live experiments. Over 30 LLMs were evaluated using trace alignment to generate a multi-faceted score for functional correctness across key behavioral dimensions, showing that many top-tier models can approach human-level performance in rapid control-code generation. This is a first step toward a broader vision where LLMs and digital twins work symbiotically: LLMs providing intuitive control and agentic orchestration, and digital twins offering safe and high-fidelity environments, paving the way towards autonomous embodied AI.

VISION: A Modular AI Assistant for Natural Human-Instrument Interaction at Scientific User Facilities

Scientific user facilities, such as synchrotron beamlines, are equipped with a wide array of hardware and software tools that require a codebase for human-computer-interaction. This often necessitates developers to be involved to establish connection between users/researchers and the complex instrumentation. The advent of generative AI presents an opportunity to bridge this knowledge gap, enabling seamless communication and efficient experimental workflows. Here we present a modular architecture for the Virtual Scientific Companion (VISION) by assembling multiple AI-enabled cognitive blocks that each scaffolds large language models (LLMs) for a specialized task. With VISION, we performed LLM-based operation on the beamline workstation with low latency and demonstrated the first voice-controlled experiment at an X-ray scattering beamline. The modular and scalable architecture allows for easy adaptation to new instrument and capabilities. Development on natural language-based scientific experimentation is a building block for an impending future where a science exocortex -- a synthetic extension to the cognition of scientists -- may radically transform scientific practice and discovery.